9EWM
Mpro from SARS-CoV-2 with R4Q R298Q double mutations
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2023-02-13 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.9677 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 117.136, 53.802, 45.286 |
Unit cell angles | 90.00, 100.17, 90.00 |
Refinement procedure
Resolution | 48.802 - 2.630 |
Rwork | 0.239 |
R-free | 0.33600 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.012 |
RMSD bond angle | 1.600 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0425) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 57.650 | 2.850 |
High resolution limit [Å] | 2.630 | 2.630 |
Number of reflections | 12088 | 979 |
<I/σ(I)> | 6.3 | |
Completeness [%] | 83.1 | |
Redundancy | 6.5 | |
CC(1/2) | 0.989 | 0.322 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 20% PEG 3350, 0.1 mM benzamidine hydrochloride, 200 mM potassium formate |